OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Deoxyelephantopin


Physiochemical Properties
Molecular Weight 344.363 nRot 2
Heavy Atom Molecular Weight 324.203 nRig 23
Exact Molecular Weight 344.126 nRing 3
Solubility: LogS -1.545 nHRing 2
Solubility: LogP 1.032 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 49.8779
nHD 0 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.79
Synth 5.217
Natural Product Likeliness 2.577
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.35
HIA 0.005
CACO-2 -4.639
Distribution
MDCK 0.0000214
BBB 0.989
PPB 0.540369
VDSS 2.269
Metabolism
FU 0.43416
CYP1A2-inh 0.105
CYP1A2-sub 0.457
CYP2c19-inh 0.071
CYP2c19-sub 0.875
CYP2c9-inh 0.011
CYP2c9-sub 0.4
CYP2d6-inh 0.917
CYP2d6-sub 0.775
CYP3a4-inh 0.797
CYP3a4-sub 0.769
Excretion
CL 13.465
T12 0.309
Toxicity
hERG 0.037
Ames 0.283
ROA 0.327
SkinSen 0.04
Carcinogencity 0.924
EI 0.01
Respiratory 0.85
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.659216
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